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863971-62-4 molecular structure
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({6-[(di-tert-butylphosphanyl)methyl]pyridin-2-yl}methyl)diethylamine; chloro(hydrido)ruthenium; methanidylidyneoxidanium

ChemBase ID: 144192
Molecular Formular: C20H35ClN2OPRu
Molecular Mass: 487.001461
Monoisotopic Mass: 487.12190206
SMILES and InChIs

SMILES:
CCN(CC)Cc1cccc(n1)CP(C(C)(C)C)C(C)(C)C.[C-]#[O+].Cl[Ru]
Canonical SMILES:
CCN(Cc1cccc(n1)CP(C(C)(C)C)C(C)(C)C)CC.[C-]#[O+].Cl[Ru]
InChI:
InChI=1S/C19H35N2P.CO.ClH.Ru/c1-9-21(10-2)14-16-12-11-13-17(20-16)15-22(18(3,4)5)19(6,7)8;1-2;;/h11-13H,9-10,14-15H2,1-8H3;;1H;/q;;;+1/p-1
InChIKey:
ZGJCOIFATCBDOT-UHFFFAOYSA-M

Cite this record

CBID:144192 http://www.chembase.cn/molecule-144192.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
({6-[(di-tert-butylphosphanyl)methyl]pyridin-2-yl}methyl)diethylamine; chloro(hydrido)ruthenium; methanidylidyneoxidanium
IUPAC Traditional name
({6-[(di-tert-butylphosphanyl)methyl]pyridin-2-yl}methyl)diethylamine; carbon monoxide; chloro(hydrido)ruthenium
Synonyms
Milstein Catalyst Precursor
[2-(Di-tert-butylphosphinomethyl)-6-(diethylaminomethyl)pyridine]ruthenium(II) chlorocarbonyl hydride
[2-(Di-tert-butylphosphinomethyl)-6-(diethylaminomethyl)pyridine]carbonylchlorohydridoruthenium(II)
CAS Number
863971-62-4
MDL Number
MFCD16038117
PubChem SID
162238409
PubChem CID
71311042

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
735809 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311042 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.27179825  LogD (pH = 7.4) 2.186017 
Log P 3.0971  Molar Refractivity 104.1626 cm3
Polarizability 39.49843 Å3 Polar Surface Area 16.13 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Supplemental Hazard Statements
May form explosive peroxides. expand Show data source
Empirical Formula (Hill Notation)
C20H36ClN2OPRu expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 735809 external link
General description
May contain up to 10% acetone and/or THF.
Packaging
100, 500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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